4-tert-butyl-3-propylbenzenesulfonic acid

C13H20O3S — CID 141172915

IUPAC4-tert-butyl-3-propylbenzenesulfonic acid
SMILESCCCc1cc(S(=O)(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C13H20O3S/c1-5-6-10-9-11(17(14,15)16)7-8-12(10)13(2,3)4/h7-9H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyGPQMTPZCJQNOKC-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.18
Rot. Bonds3

About 4-tert-butyl-3-propylbenzenesulfonic acid

4-tert-butyl-3-propylbenzenesulfonic acid (PubChem CID 141172915) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-tert-butyl-3-propylbenzenesulfonic acid.

Molecular Properties

Compound Name4-tert-butyl-3-propylbenzenesulfonic acid
PubChem CID141172915
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name4-tert-butyl-3-propylbenzenesulfonic acid
SMILESCCCc1cc(S(=O)(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C13H20O3S/c1-5-6-10-9-11(17(14,15)16)7-8-12(10)13(2,3)4/h7-9H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyGPQMTPZCJQNOKC-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049
3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid
CID 174858803
azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
CID 174758788
3-bromo-4-tert-butylbenzenesulfonic acid
CID 58734579
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
sodium;hydride;4-propylnaphthalene-2-sulfonic acid
CID 173430311
1-tert-butylazulene-5,7-disulfonic acid
CID 151297693
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776
3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
CID 178075808
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-propylbenzenesulfonic acid?
The IUPAC name of 4-tert-butyl-3-propylbenzenesulfonic acid (CID 141172915) is 4-tert-butyl-3-propylbenzenesulfonic acid.
What is the SMILES notation for 4-tert-butyl-3-propylbenzenesulfonic acid?
The canonical SMILES for 4-tert-butyl-3-propylbenzenesulfonic acid is CCCc1cc(S(=O)(=O)O)ccc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-propylbenzenesulfonic acid?
The InChIKey is GPQMTPZCJQNOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-5-6-10-9-11(17(14,15)16)7-8-12(10)13(2,3)4/h7-9H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of 4-tert-butyl-3-propylbenzenesulfonic acid?
4-tert-butyl-3-propylbenzenesulfonic acid has a molecular weight of 256.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-propylbenzenesulfonic acid is sourced from PubChem (CID 141172915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).